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Author: chris

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Hints and Tutorials Vortex Scripts

Vortex script using MOE to calculate properties

6 March 202321 June 2023 chris

MOE from Chemical Computing Group is probably best known as a graphical user interface to a suite of computational chemistry tools, whilst this is indubitably the means

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Hints and Tutorials Vortex Scripts

Vortex script to analyze categories

5 March 202312 April 2023 chris

I often need to tag individual molecules within a dataset with a specific property, perhaps the results of clustering algorithms, the results of PAINS filtering, or Liver

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Hints and Tutorials Other Tips Vortex Scripts

Options for Clustering large datasets of Molecules

5 March 202310 April 2025 chris

Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that

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Data Analysis Tools Hints and Tutorials Vortex Scripts

Calculating molecular properties using the ChemAxon cxcalc

4 March 202325 April 2023 chris

ChemAxon’s Calculator (cxcalc) is a really useful command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are a

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Hints and Tutorials Vortex Scripts

Scripting Vortex and OpenBabel

4 March 202312 April 2023 chris

I’m finding that I using Vortex more and more in my day job, it is an excellent application for displaying and exploring large or complex

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Data Analysis Tools Hints and Tutorials

Knime Tutorial

4 March 202315 April 2023 chris

This tutorial was kindly provided by Greg a Macinchem reader. OVERVIEW AND APPLICATION OF KNIME AND CDKDescUI.jar KNIME1, the Konstanz Information Miner, is a visual platform

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Macinchem Blog Reviews Science Apps Software Reviews

ChemDoodle Review

4 March 202311 May 2023 chris

ChemDoodle 3.0 from iChemLabs is the latest update of a chemical drawing package that also provides for support for many other types of chemical data such

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Hints and Tutorials Macinchem Blog Reviews Software Reviews

ChemDoodle Web Components

4 March 202312 April 2023 chris

Introduction and Background ChemDoodle Web Components are pure javascript objects derived from ChemDoodle™ to solve common chemistry related tasks on the web. These components are powerful,

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Macinchem Blog

InChi Survey

4 March 202331 July 2023 chris

The InChi group are running a short survey to find out more about the use. It would be really helpful if you have 2-3 mins

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Reviews Science Apps Software Reviews

A review of ChemBioDraw Ultra

22 February 202322 February 2023 chris

ChemDraw available from Cambridgesoft has long been the perhaps the preferred package for drawing chemical structures for publication quality graphics, it also has been used as the

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Chris Swain Follow

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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